1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C17H18N4OS2 — CID 55511810

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(Nc2nnc(SCC(=O)c3cc(C)[nH]c3C)s2)cc1
InChIInChI=1S/C17H18N4OS2/c1-10-4-6-13(7-5-10)19-16-20-21-17(24-16)23-9-15(22)14-8-11(2)18-12(14)3/h4-8,18H,9H2,1-3H3,(H,19,20)
InChIKeyNDFQVAONHGCKGL-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.51
Rot. Bonds6

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 55511810) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID55511810
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(Nc2nnc(SCC(=O)c3cc(C)[nH]c3C)s2)cc1
InChIInChI=1S/C17H18N4OS2/c1-10-4-6-13(7-5-10)19-16-20-21-17(24-16)23-9-15(22)14-8-11(2)18-12(14)3/h4-8,18H,9H2,1-3H3,(H,19,20)
InChIKeyNDFQVAONHGCKGL-UHFFFAOYSA-N
XLogP4.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 2104348
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 2530739
methyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589094
N-[4-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide
CID 8873910
ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2478246
ethyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589088
N-(4-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874034
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39599961
1-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4812974
N-(3,5-difluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 134042063
N-(3,4-dichlorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23821210
1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 3411067

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 55511810) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is Cc1ccc(Nc2nnc(SCC(=O)c3cc(C)[nH]c3C)s2)cc1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is NDFQVAONHGCKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-10-4-6-13(7-5-10)19-16-20-21-17(24-16)23-9-15(22)14-8-11(2)18-12(14)3/h4-8,18H,9H2,1-3H3,(H,19,20).
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 358.49 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 55511810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).